Thermodynamic descriptors derived from density functional theory calculations in prediction of aquatic toxicity

Journal of Chemical Information and Modeling

Volumn 45, Issue 2, 2005, Pages 379-385

  Smieško, Martin ^a   Benfenati, Emilio ^a  

^a MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; THERMODYNAMICS;

DEPROTONATION; GAS PHASE; QUANTUM CHEMISTRY; SOLVATION MODELS;

TOXICITY;

PHENOL DERIVATIVE;

ANIMAL; ARTICLE; BIOLOGY; CHEMICAL MODEL; CHEMISTRY; DRUG EFFECT; PREDICTION AND FORECASTING; TETRAHYMENA PYRIFORMIS; THERMODYNAMICS;

ANIMALS; MARINE BIOLOGY; MODELS, CHEMICAL; PHENOLS; PREDICTIVE VALUE OF TESTS; TETRAHYMENA PYRIFORMIS; THERMODYNAMICS;

EID: 18344387012     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci049684a     Document Type: Article

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